GENERAL INFO

Title: 000010089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1097.52733317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3930 -1.6543 0.5360 1.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0837 -147.0778 -155.0509 -1.9075 17.3033 0.9162

JOB |

Energies

Energy Value Units
SCF Done: -1097.52718305 Eh
Zero-point correction 0.465562 Eh
Thermal correction to Energy 0.489731 Eh
Thermal correction to Enthalpy 0.490675 Eh
Thermal correction to Gibbs Free Energy 0.411596 Eh
Sum of electronic and zero-point Energies -1097.061621 Eh
Sum of electronic and thermal Energies -1097.037452 Eh
Sum of electronic and thermal Enthalpies -1097.036508 Eh
Sum of electronic and thermal Free Energies -1097.115588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 -1.3924 0.9872 1.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9670 -147.1076 -152.1838 -0.7837 15.9428 1.2257

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